Hannover 2013 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 29: Collisions and Energy Transfer
MO 29.2: Vortrag
Freitag, 22. März 2013, 11:15–11:30, F 107
Translational, Rovibrational Enhancements and Alignments of H+ClF(v = 0-5, j = 0, 3, 6, 9)→HCl+F and HF+Cl at Erel=0.5-20 kcal/mol — •Victor Wei-Keh Chao — Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, 80782 Kaohsiung, Taiwan — Group 1101, SKL of Molecular Reaction Dynamics, DICP, CAS, Dalian 116023 PRChina — Victor Basic Research Laboratory e. V. 33602 Bielefeld, Germany
QCT calculation of the title reactions on the ground PES of DHTSN of 1 2A’ has been done. Having the early barrier pattern, both PESs have been compared with the respective bent intermediate at angle 90o and 120o. Height of the barrier for H+ClF→HCl+F is ca. 5 kcal/mol lower, rHCl and rClF, barrier region are larger than those of H+ClF→HF+Cl for both angles. Barrier location of H+ClF→HCl+F is farer from the "cliff" of the entrance and exit valleys. Larger intermediate bent angle for both reactions is associated with slightly higher barriers, larger rHCl and rHF, and smaller rClF. In other words, the contours of entrance valleys are slightly squeezed and precipitous; barrier regions are a little bit wider or looser. The transl. rovib. Motions of either ClF or HF in H+ClF→HF+Cl, at smaller impact parameter, via migratory and direct, should be rather difficult because of narrower entrance valley and smaller barrier region. Integral cross sections and alignments of HCl and HF with or without states v and j of ClF have been compared. Transl. vib. and rot. energy specific transl. enhancements of ClF have been found. Mechanisms on the respective PESs have been explained, and reasons of simultaneous transl. and vib. enhancements clarified.